3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde

C11H4F10S — CID 162573922

IUPAC3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde
SMILESFC(F)(F)c1cc(C=S)cc(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C11H4F10S/c12-8(10(16,17)18,11(19,20)21)6-1-5(4-22)2-7(3-6)9(13,14)15/h1-4H
InChIKeyRJMDVZJKKPHGFC-UHFFFAOYSA-N
MW358.20 g/mol
LogP5.34
Rot. Bonds2

About 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde

3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde (PubChem CID 162573922) has the molecular formula C11H4F10S and a molecular weight of 358.20 g/mol. Its IUPAC name is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde.

Molecular Properties

Compound Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde
PubChem CID162573922
Molecular FormulaC11H4F10S
Molecular Weight358.20 g/mol
Exact Mass357.99
IUPAC Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde
SMILESFC(F)(F)c1cc(C=S)cc(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C11H4F10S/c12-8(10(16,17)18,11(19,20)21)6-1-5(4-22)2-7(3-6)9(13,14)15/h1-4H
InChIKeyRJMDVZJKKPHGFC-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.20
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde?
The IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde (CID 162573922) is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde.
What is the SMILES notation for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde?
The canonical SMILES for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde is FC(F)(F)c1cc(C=S)cc(C(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde?
The InChIKey is RJMDVZJKKPHGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F10S/c12-8(10(16,17)18,11(19,20)21)6-1-5(4-22)2-7(3-6)9(13,14)15/h1-4H.
What are the key properties of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde?
3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde has a molecular weight of 358.20 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)thiobenzaldehyde is sourced from PubChem (CID 162573922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).